GENERAL INFO
| Title: | polyoxin_CONF125_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467101 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C17H24N5O13 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C22 | 1.321348 |
| O2 | H42 | 0.990193 |
| O2 | C20 | 1.408345 |
| O3 | H43 | 0.965205 |
| O3 | C21 | 1.409292 |
| O4 | C24 | 1.156243 |
| O5 | C24 | 1.155298 |
| O6 | C26 | 1.207877 |
| O7 | C27 | 1.231623 |
| O8 | H55 | 0.979311 |
| O8 | C29 | 1.403531 |
| O9 | C31 | 1.402462 |
| O9 | H56 | 0.966735 |
| O10 | C32 | 1.218090 |
| O11 | H57 | 0.974937 |
| O11 | C33 | 1.411895 |
| O12 | C35 | 1.349434 |
| O12 | C34 | 1.416399 |
| O13 | C35 | 1.225711 |
| N14 | C22 | 1.564299 |
| N14 | C26 | 1.382559 |
| N14 | C25 | 1.349942 |
| N15 | C23 | 1.399844 |
| N15 | H41 | 1.021714 |
| N15 | C27 | 1.337258 |
| N16 | H47 | 1.009426 |
| N16 | C32 | 1.382332 |
| N16 | C26 | 1.381635 |
| N17 | H50 | 1.010750 |
| N17 | C28 | 1.441182 |
| N17 | H49 | 1.010383 |
| N18 | C35 | 1.325969 |
| N18 | H58 | 1.005475 |
| N18 | H59 | 1.049247 |
| C19 | C20 | 1.502643 |
| C19 | H36 | 1.082919 |
| C19 | C23 | 1.330077 |
| C20 | C21 | 1.546328 |
| C20 | H37 | 1.096885 |
| C21 | C22 | 1.571231 |
| C21 | H38 | 1.092932 |
| C22 | H39 | 1.104398 |
| C23 | H40 | 1.082680 |
| C25 | C30 | 1.356268 |
| C25 | H44 | 1.078037 |
| C27 | C28 | 1.533141 |
| C28 | H45 | 1.094918 |
| C28 | C29 | 1.554169 |
| C29 | C31 | 1.541354 |
| C29 | H46 | 1.098435 |
| C30 | C33 | 1.499269 |
| C30 | C32 | 1.443997 |
| C31 | H48 | 1.103156 |
| C31 | C34 | 1.520980 |
| C33 | H51 | 1.091498 |
| C33 | H52 | 1.096334 |
| C34 | H53 | 1.090345 |
| C34 | H54 | 1.092037 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1914.36303280 | Eh |
| Nuclear Repulsion | 4483.67762908 | Eh |
| Electronic Energy | -6398.04066189 | Eh |
| One Electron Energy | -11579.06585108 | Eh |
| Two Electron Energy | 5181.02518920 | Eh |
| Potential Energy | -3821.31798004 | Eh |
| Kinetic Energy | 1906.95494724 | Eh |
| Virial Ratio | 2.00388477 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.03379 | 8.95901 | 0.92523 |
| y | -10.15946 | 8.79830 | -1.36116 |
| z | 12.96396 | -12.61686 | 0.34710 |
| μ [Debye] | 4.27543 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.3630328 | Eh |
| Dispersion correction | -0.04842238 | Eh |
| Final Single Point Energy | -1914.41145518 | Eh |
| Nuclear Repulsion | 4483.67762908 | Eh |
Report data
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